# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 11:54:18 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 SC8  SC8  5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine  ligand  38  25  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SC8
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 SC8  C01   C   CR15  0  -0.582   0.3017   3.6117   0.8736
 SC8  C02   C   CR56  0   0.575   0.3541   2.2613   0.5576
 SC8  N03   N   N     0  -0.437  -0.9458   1.9194   0.2361
 SC8  N04   N   N     0  -0.329  -1.7991   2.9445   0.3257
 SC8  C05   C   CR15  0  -0.002  -1.0401   3.9609   0.7089
 SC8  N06   N   N     0  -0.456   1.3495   1.3676   0.5291
 SC8  C07   C   CR6   0   0.199   1.0232   0.1488   0.1641
 SC8  C08   C   CR16  0  -0.471  -0.2731  -0.2636  -0.1834
 SC8  C09   C   CR6   0   0.728  -1.3051   0.6593  -0.1343
 SC8  N10   N   NH1   0  -0.684  -2.5962   0.4559  -0.3972
 SC8  C11   C   CR6   0   0.118   2.1089  -0.8627   0.1447
 SC8  C12   C   CH2   0  -0.324  -3.1301  -0.7956  -0.8772
 SC8  C13   C   CR6   0   0.167  -4.5779  -0.9462  -0.4999
 SC8  C14   C   CR16  0  -0.371  -5.4965  -1.4590  -1.4055
 SC8  C15   C   CR16  0  -0.057  -6.8158  -1.6201  -1.0081
 SC8  N16   N   N     0  -0.407  -7.2603  -1.3045   0.2018
 SC8  C17   C   CR16  0  -0.055  -6.3792  -0.8114   1.0653
 SC8  C18   C   CR16  0  -0.357  -5.0397  -0.6145   0.7689
 SC8  C19   C   CR16  0  -0.290   2.0033  -1.9822   0.9630
 SC8  C20   C   CR16  0  -0.239   3.0052  -2.9387   0.9940
 SC8  C21   C   CR16  0  -0.228   4.1265  -2.7941   0.1952
 SC8  C22   C   CR6   0   0.019   4.2357  -1.6912  -0.6379
 SC8  C23   C   CR6   0  -0.069   3.2341  -0.7247  -0.6675
 SC8  CL24  CL  CL    0  -0.092   3.3730   0.6074  -1.7477
 SC8  CL25  CL  CL    0  -0.093   5.6266  -1.5358  -1.6427
 SC8  H01   H   HCR5  0   0.269   1.1224   4.2405   1.1737
 SC8  H05   H   HCR5  0   0.275  -1.4894   4.9313   0.8577
 SC8  H08   H   HCR6  0   0.296  -0.4542  -1.2789  -0.5003
 SC8  HN10  H   HNH1  0   0.419  -3.1783   1.2795  -0.4622
 SC8  H121  H   HCH2  0   0.275  -3.0119  -0.8887  -1.9604
 SC8  H122  H   HCH2  0   0.285  -2.5716  -1.6170  -0.4237
 SC8  H14   H   HCR6  0   0.273  -5.1991  -1.7289  -2.4106
 SC8  H15   H   HCR6  0   0.267  -7.5447  -2.0169  -1.7061
 SC8  H17   H   HCR6  0   0.267  -6.7551  -0.5580   2.0502
 SC8  H18   H   HCR6  0   0.272  -4.3767  -0.2092   1.5224
 SC8  H19   H   HCR6  0   0.273   1.1299  -2.0933   1.5923
 SC8  H20   H   HCR6  0   0.278   2.9163  -3.7988   1.6429
 SC8  H21   H   HCR6  0   0.292   4.9149  -3.5338   0.2108

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 SC8  C17   N16   aromatic  1.329  0.020  1.329
 SC8  C17   C18   aromatic  1.386  0.020  1.386
 SC8  N16   C15   aromatic  1.327  0.020  1.327
 SC8  C18   C13   aromatic  1.390  0.020  1.390
 SC8  C15   C14   aromatic  1.387  0.020  1.387
 SC8  C13   C14   aromatic  1.388  0.020  1.388
 SC8  C13   C12   single    1.504  0.020  1.504
 SC8  N04   C05   aromatic  1.325  0.020  1.325
 SC8  N04   N03   aromatic  1.337  0.020  1.337
 SC8  N10   C12   single    1.443  0.020  1.443
 SC8  N10   C09   single    1.333  0.020  1.333
 SC8  C05   C01   aromatic  1.396  0.020  1.396
 SC8  N03   C09   aromatic  1.362  0.020  1.362
 SC8  N03   C02   aromatic  1.382  0.020  1.382
 SC8  C09   C08   aromatic  1.385  0.020  1.385
 SC8  C01   C02   aromatic  1.388  0.020  1.388
 SC8  CL24  C23   single    1.721  0.020  1.721
 SC8  C02   N06   aromatic  1.338  0.020  1.338
 SC8  C08   C07   aromatic  1.404  0.020  1.404
 SC8  N06   C07   aromatic  1.313  0.020  1.313
 SC8  C07   C11   single    1.484  0.020  1.484
 SC8  C23   C11   aromatic  1.395  0.020  1.395
 SC8  C23   C22   aromatic  1.392  0.020  1.392
 SC8  C11   C19   aromatic  1.391  0.020  1.391
 SC8  CL25  C22   single    1.723  0.020  1.723
 SC8  C22   C21   aromatic  1.386  0.020  1.386
 SC8  C19   C20   aromatic  1.386  0.020  1.386
 SC8  C21   C20   aromatic  1.384  0.020  1.384
 SC8  C01   H01   single    0.930  0.020  1.080
 SC8  C05   H05   single    0.930  0.020  1.080
 SC8  C08   H08   single    0.930  0.020  1.080
 SC8  N10   HN10  single    0.860  0.020  1.020
 SC8  C12   H121  single    0.970  0.020  1.090
 SC8  C12   H122  single    0.970  0.020  1.090
 SC8  C14   H14   single    0.930  0.020  1.080
 SC8  C15   H15   single    0.930  0.020  1.080
 SC8  C17   H17   single    0.930  0.020  1.080
 SC8  C18   H18   single    0.930  0.020  1.080
 SC8  C19   H19   single    0.930  0.020  1.080
 SC8  C20   H20   single    0.930  0.020  1.080
 SC8  C21   H21   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 SC8  H01   C01  C05   128.27  3.000
 SC8  H01   C01  C02   127.08  3.000
 SC8  C05   C01  C02   104.65  3.000
 SC8  N06   C02  N03   121.97  3.000
 SC8  N06   C02  C01   133.07  3.000
 SC8  N03   C02  C01   104.96  3.000
 SC8  C09   N03  N04   124.02  3.000
 SC8  C09   N03  C02   122.71  3.000
 SC8  N04   N03  C02   113.27  3.000
 SC8  C05   N04  N03   104.00  3.000
 SC8  H05   C05  N04   119.40  3.000
 SC8  H05   C05  C01   127.48  3.000
 SC8  N04   C05  C01   113.12  3.000
 SC8  C07   N06  C02   116.16  3.000
 SC8  C11   C07  C08   118.16  3.000
 SC8  C11   C07  N06   117.02  3.000
 SC8  C08   C07  N06   124.80  3.000
 SC8  H08   C08  C09   120.81  3.000
 SC8  H08   C08  C07   120.28  3.000
 SC8  C09   C08  C07   118.90  3.000
 SC8  N10   C09  C08   127.79  3.000
 SC8  C08   C09  N03   115.44  3.000
 SC8  N10   C09  N03   116.77  3.000
 SC8  HN10  N10  C12   118.19  3.000
 SC8  HN10  N10  C09   116.49  3.000
 SC8  C12   N10  C09   123.80  3.000
 SC8  C23   C11  C19   118.93  3.000
 SC8  C19   C11  C07   119.04  3.000
 SC8  C23   C11  C07   122.03  3.000
 SC8  H122  C12  H121  106.98  3.000
 SC8  H122  C12  C13   108.23  3.000
 SC8  H121  C12  C13   110.12  3.000
 SC8  H122  C12  N10   108.97  3.000
 SC8  H121  C12  N10   111.31  3.000
 SC8  C13   C12  N10   111.08  3.000
 SC8  C18   C13  C14   117.63  3.000
 SC8  C14   C13  C12   120.69  3.000
 SC8  C18   C13  C12   121.66  3.000
 SC8  H14   C14  C15   119.89  3.000
 SC8  H14   C14  C13   121.07  3.000
 SC8  C15   C14  C13   119.03  3.000
 SC8  H15   C15  N16   116.66  3.000
 SC8  H15   C15  C14   119.83  3.000
 SC8  N16   C15  C14   123.51  3.000
 SC8  C17   N16  C15   117.30  3.000
 SC8  H17   C17  C18   119.74  3.000
 SC8  H17   C17  N16   116.57  3.000
 SC8  C18   C17  N16   123.69  3.000
 SC8  H18   C18  C17   119.76  3.000
 SC8  H18   C18  C13   121.41  3.000
 SC8  C17   C18  C13   118.83  3.000
 SC8  H19   C19  C20   119.98  3.000
 SC8  H19   C19  C11   119.08  3.000
 SC8  C20   C19  C11   120.93  3.000
 SC8  H20   C20  C21   119.75  3.000
 SC8  H20   C20  C19   120.21  3.000
 SC8  C21   C20  C19   120.05  3.000
 SC8  H21   C21  C22   119.70  3.000
 SC8  H21   C21  C20   120.72  3.000
 SC8  C22   C21  C20   119.58  3.000
 SC8  CL25  C22  C23   120.38  3.000
 SC8  CL25  C22  C21   119.06  3.000
 SC8  C23   C22  C21   120.55  3.000
 SC8  CL24  C23  C22   119.52  3.000
 SC8  C22   C23  C11   119.96  3.000
 SC8  CL24  C23  C11   120.49  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 SC8  CONST_01  N03   N04  C05  C01    0.00   0.0  0
 SC8  CONST_02  N04   N03  C02  C01    0.00   0.0  0
 SC8  CONST_03  C09   N03  C02  C01  180.00   0.0  0
 SC8  CONST_04  C07   N06  C02  C01  180.00   0.0  0
 SC8  CONST_05  C05   N04  N03  C02    0.00   0.0  0
 SC8  CONST_06  C08   C09  N03  C02    0.00   0.0  0
 SC8  CONST_07  N04   C05  C01  C02    0.00   0.0  0
 SC8  CONST_08  C08   C07  N06  C02    0.00   0.0  0
 SC8  CONST_09  C11   C07  N06  C02  180.00   0.0  0
 SC8  CONST_10  C07   C08  C09  N03    0.00   0.0  0
 SC8  CONST_11  C05   C01  C02  N03    0.00   0.0  0
 SC8  CONST_12  C07   N06  C02  N03    0.00   0.0  0
 SC8  CONST_13  C08   C09  N03  N04  180.00   0.0  0
 SC8  CONST_14  N06   C02  N03  N04  180.00   0.0  0
 SC8  CONST_15  C09   N03  N04  C05  180.00   0.0  0
 SC8  CONST_16  N06   C02  C01  C05  180.00   0.0  0
 SC8  CONST_17  C09   N03  C02  N06    0.00   0.0  0
 SC8  CONST_18  C09   C08  C07  N06    0.00   0.0  0
 SC8  CONST_21  C22   C23  C11  C07  180.00   0.0  0
 SC8  CONST_22  C20   C19  C11  C07  180.00   0.0  0
 SC8  CONST_25  C11   C07  C08  C09  180.00   0.0  0
 SC8  CONST_26  C21   C22  C23  C11    0.00   0.0  0
 SC8  CONST_27  C21   C20  C19  C11    0.00   0.0  0
 SC8  CONST_28  N16   C17  C18  C13    0.00   0.0  0
 SC8  CONST_29  N16   C15  C14  C13    0.00   0.0  0
 SC8  CONST_30  C17   N16  C15  C14    0.00   0.0  0
 SC8  CONST_31  C17   C18  C13  C14    0.00   0.0  0
 SC8  CONST_32  C18   C17  N16  C15    0.00   0.0  0
 SC8  CONST_33  C18   C13  C14  C15    0.00   0.0  0
 SC8  CONST_34  C22   C23  C11  C19    0.00   0.0  0
 SC8  CONST_35  C22   C21  C20  C19    0.00   0.0  0
 SC8  CONST_36  C23   C11  C19  C20    0.00   0.0  0
 SC8  CONST_37  C23   C22  C21  C20    0.00   0.0  0
 SC8  CONST_38  N10   C09  N03  C02  180.00   0.0  0
 SC8  CONST_39  N10   C09  N03  N04    0.00   0.0  0
 SC8  CONST_40  N10   C09  C08  C07  180.00   0.0  0
 SC8  CONST_41  CL24  C23  C11  C07    0.00   0.0  0
 SC8  CONST_42  CL25  C22  C23  C11  180.00   0.0  0
 SC8  CONST_43  C17   C18  C13  C12  180.00   0.0  0
 SC8  CONST_44  C15   C14  C13  C12  180.00   0.0  0
 SC8  CONST_45  CL24  C23  C11  C19  180.00   0.0  0
 SC8  CONST_46  CL25  C22  C21  C20  180.00   0.0  0
 SC8  CONST_47  CL24  C23  C22  C21  180.00   0.0  0
 SC8  CONST_48  H05   C05  C01  C02  180.00   0.0  0
 SC8  CONST_49  H08   C08  C09  N03  180.00   0.0  0
 SC8  CONST_50  H01   C01  C02  N03  180.00   0.0  0
 SC8  CONST_51  H19   C19  C11  C07    0.00   0.0  0
 SC8  CONST_52  H20   C20  C19  C11  180.00   0.0  0
 SC8  CONST_53  H17   C17  C18  C13  180.00   0.0  0
 SC8  CONST_54  H15   C15  C14  C13  180.00   0.0  0
 SC8  CONST_55  H18   C18  C13  C14  180.00   0.0  0
 SC8  CONST_56  H14   C14  C15  N16  180.00   0.0  0
 SC8  CONST_57  H21   C21  C20  C19  180.00   0.0  0
 SC8  CONST_58  C12   N10  C09  N03  180.00   0.0  0
 SC8  CONST_59  C12   N10  C09  C08    0.00   0.0  0
 SC8  CONST_60  HN10  N10  C09  N03    0.00   0.0  0
 SC8  Var_01    C13   C12  N10  C09  154.21  30.0  3
 SC8  Var_02    C18   C13  C12  N10  -43.47  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SC8  plan-1  C12   0.020
 SC8  plan-1  C13   0.020
 SC8  plan-1  C14   0.020
 SC8  plan-1  C15   0.020
 SC8  plan-1  N16   0.020
 SC8  plan-1  C17   0.020
 SC8  plan-1  C18   0.020
 SC8  plan-1  H14   0.020
 SC8  plan-1  H15   0.020
 SC8  plan-1  H17   0.020
 SC8  plan-1  H18   0.020
 SC8  plan-2  C07   0.020
 SC8  plan-2  C11   0.020
 SC8  plan-2  C19   0.020
 SC8  plan-2  C20   0.020
 SC8  plan-2  C21   0.020
 SC8  plan-2  C22   0.020
 SC8  plan-2  C23   0.020
 SC8  plan-2  CL24  0.020
 SC8  plan-2  CL25  0.020
 SC8  plan-2  H19   0.020
 SC8  plan-2  H20   0.020
 SC8  plan-2  H21   0.020
 SC8  plan-3  C01   0.020
 SC8  plan-3  C02   0.020
 SC8  plan-3  N03   0.020
 SC8  plan-3  N04   0.020
 SC8  plan-3  C05   0.020
 SC8  plan-3  N06   0.020
 SC8  plan-3  C07   0.020
 SC8  plan-3  C08   0.020
 SC8  plan-3  C09   0.020
 SC8  plan-3  N10   0.020
 SC8  plan-3  C11   0.020
 SC8  plan-3  H01   0.020
 SC8  plan-3  H05   0.020
 SC8  plan-3  H08   0.020
 SC8  plan-4  C09   0.020
 SC8  plan-4  N10   0.020
 SC8  plan-4  C12   0.020
 SC8  plan-4  HN10  0.020

